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External electric field effects on electronic and magnetic properties at molecule-metal interfaces: Cu-phthalocyanine adsorbed on Fe(001) surface
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10.1063/1.4819085
/content/aip/journal/jap/114/8/10.1063/1.4819085
http://aip.metastore.ingenta.com/content/aip/journal/jap/114/8/10.1063/1.4819085

Figures

Image of FIG. 1.
FIG. 1.

Typical high-symmetry adsorption configurations of CuPc adsorbed on a Fe(001) bcc terrace. The green, red, grey, and white balls represent iron, copper, nitrogen, carbon, and hydrogen, respectively.

Image of FIG. 2.
FIG. 2.

Lateral position of special atomic heights relative to the free layer of Fe surface (black squares are for atoms along the x axis and blue circles are for those along the y axis). The blue, red, greys, and white balls represent iron, copper, nitrogen, carbon, and hydrogen, respectively. The data are calculated by using LDA (b), GGA (c), and GGA+vdw (d).

Image of FIG. 3.
FIG. 3.

(a) DOS of pure CuPc molecule (black lines) and DOS of Cu atom (blue) in CuPc, (b) projected DOS of CuPc (black lines) and projected DOS of Cu atom (blue) in CuPc/Fe(001) system. (c) and (d) Charge transfer at CuPc/Fe(001) interface. (c) Top view and (d) side view of the isosurface of electron density difference. Isovalues: and for blue and red, respectively.

Image of FIG. 4.
FIG. 4.

The relation between binding energy and external electric field in the top-angle adsorption situation. The black data are from calculation and the blue curve indicates the quadratic fitting data.

Image of FIG. 5.
FIG. 5.

(a) and (b) The change of charge transfer and magnetic moments as function of external electric field, (a) change of charge transfer of absorbed CuPc molecule (black solid circle) and the projected Cu atom (blue open square) at CuPc; (b) magnetic moments of absorbed CuPc molecule (black solid circle) and the projected Cu atom (blue open square) in CuPc.

Image of FIG. 6.
FIG. 6.

(a) and (b) The difference of electron density of transferred charge at CuPc/Fe(001) interface between under an external electric field and under zero field. (a) Side view of the isosurface of ; (b) Side view of the isosurface of . Isovalues: and for blue and red, respectively.

Image of FIG. 7.
FIG. 7.

(a) and (b) The projected DOS at different external electric field, (a) PDOS of adsorbed CuPc, and (b) PDOS of the Cu atom of CuPc. (c) and (d) Calculated spin polarization as function of energy for different external electric field, (c) spin polarization of projected CuPc, and (d) spin polarization of Cu.

Tables

Generic image for table
Table I.

Calculated adsorbed energy (eV) of CuPc molecule on different high-symmetry positions of Fe(001) at the stable distance (Å).

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/content/aip/journal/jap/114/8/10.1063/1.4819085
2013-08-22
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: External electric field effects on electronic and magnetic properties at molecule-metal interfaces: Cu-phthalocyanine adsorbed on Fe(001) surface
http://aip.metastore.ingenta.com/content/aip/journal/jap/114/8/10.1063/1.4819085
10.1063/1.4819085
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